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root/group/trunk/OOPSE/libBASS/Globals.hpp
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Comparing trunk/OOPSE/libBASS/Globals.hpp (file contents):
Revision 659 by tim, Thu Jul 31 15:38:08 2003 UTC vs.
Revision 682 by tim, Tue Aug 12 17:51:33 2003 UTC

# Line 8 | Line 8
8   #include "Component.hpp"
9   #include "LinkedCommand.hpp"
10   #include "MakeStamps.hpp"
11 + #include "ZconStamp.hpp"
12  
13   using namespace std;
14  
# Line 20 | Line 21 | class Globals{ (public)
21    
22    int newComponent( event* the_event );
23    int componentAssign( event* the_event );
23 –  int componentStartIndex( event* the_event );
24    int componentEnd( event* the_event );
25 +
26 +  int newZconstraint( event* the_event );
27 +  int zConstraintAssign( event* the_event );
28 +  int zConstraintEnd( event* the_event );
29    
30    int globalAssign( event* the_event );
31    int globalEnd( event* the_event );
# Line 37 | Line 41 | class Globals{ (public)
41    double getDt( void )              { return dt; }
42    double getRunTime( void )         { return run_time; }
43    
44 +
45 +  int    getNzConstraints( void )   { return n_zConstraints; }
46    char*  getInitialConfig( void )   { return initial_config; }
47    char*  getFinalConfig( void )     { return final_config; }
48    int    getNMol( void )            { return n_mol; }
# Line 55 | Line 61 | class Globals{ (public)
61    int    getPBC( void )             { return usePBC;}
62    int    getUseRF( void )           { return useRF;}
63    char*  getMixingRule( void)       { return mixingRule;}
64 <  double getZConsTime(void)         { return zcons_time;}
65 <  vector<int> getIndexOfAllZConsMols(void){ return zconsMolIndex;}
64 >  double getZconsTime(void)         { return zcons_time;}
65 >  double getZconsTol(void)    { return zcons_tol;}
66    
67    short int haveInitialConfig( void ) { return have_initial_config; }
68    short int haveFinalConfig( void )   { return have_final_config; }
# Line 77 | Line 83 | class Globals{ (public)
83    short int haveQmass( void )         { return have_q_mass; }
84    short int haveTauThermostat( void ) { return have_tau_thermostat;}
85    short int haveTauBarostat( void )   { return have_tau_barostat;}
86 <  short int haveZConsTime(void)       { return have_zcons_time;}
87 <  short int haveIndexOfAllZConsMols() { return have_index_of_all_zcons_mols;}
88 <
86 >  short int haveZconstraintTime(void) { return have_zcons_time; }
87 >  short int haveZconstraints( void )  { return have_zConstraints;}
88 >  short int haveZconsTol(void) {return have_zcons_tol;}
89    
90    /* other accessors */
91    Component** getComponents( void ) { return components; }
92 +  ZconStamp** getZconStamp( void ) { return zConstraints; }
93    
94   private:
95    
# Line 96 | Line 103 | class Globals{ (public)
103    
104    Component* current_component;
105    Component** components; // the array of components
106 +
107 +  ZconStamp* current_zConstraint;
108 +  ZconStamp** zConstraints; // the array of zConstraints
109 +
110    char force_field[100];
111    int n_components;
112 +  int n_zConstraints;
113    double target_temp;
114    double target_pressure;
115    char ensemble[100];
# Line 122 | Line 134 | class Globals{ (public)
134    double q_mass;
135    double tau_thermostat;
136    double tau_barostat;
137 <  double zcons_time;
138 <  vector<int> zconsMolIndex;
137 >  double zcons_time;    
138 >  double zcons_tol;
139  
140    //required arguments
141    short int have_force_field, have_n_components, have_target_temp;
# Line 135 | Line 147 | class Globals{ (public)
147    short int have_sample_time, have_status_time, have_ecr, have_dielectric;
148    short int have_tempSet, have_thermal_time, have_est, have_q_mass;
149    short int have_tau_thermostat, have_tau_barostat;
150 <  short int have_zcons_time, have_index_of_all_zcons_mols;  
150 >  short int have_zcons_time, have_zConstraints, have_n_zConstraints, have_zcons_tol;  
151  
152   };
153  

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